(1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol

C11H14N4O2S2 — CID 162357816

IUPAC(1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol
SMILESCS.Cc1ccc(SO/N=C(C#N)/C(N)=N/O)cc1
InChIInChI=1S/C10H10N4O2S.CH4S/c1-7-2-4-8(5-3-7)17-16-14-9(6-11)10(12)13-15;1-2/h2-5,15H,1H3,(H2,12,13);2H,1H3/b14-9+;
InChIKeyHBVBBUHXLGWFDT-KYIGKLDSSA-N
MW298.39 g/mol
LogP2.19
Rot. Bonds4

About (1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol

(1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol (PubChem CID 162357816) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol.

Molecular Properties

Compound Name(1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol
PubChem CID162357816
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC Name(1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol
SMILESCS.Cc1ccc(SO/N=C(C#N)/C(N)=N/O)cc1
InChIInChI=1S/C10H10N4O2S.CH4S/c1-7-2-4-8(5-3-7)17-16-14-9(6-11)10(12)13-15;1-2/h2-5,15H,1H3,(H2,12,13);2H,1H3/b14-9+;
InChIKeyHBVBBUHXLGWFDT-KYIGKLDSSA-N
XLogP2.19
TPSA103.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
CID 13000735
(1E)-2-amino-N-(4-methylanilino)-2-sulfanylideneethanimidoyl cyanide
CID 5368595
N'-hydroxy-2-methyl-4-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 81281971
(1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide
CID 134998704
methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255
2-[4-(4-methylphenyl)sulfanylphenyl]guanidine
CID 3012610
1-methyl-4-prop-2-ynoxysulfanylbenzene
CID 171799856
(4-methylphenyl)sulfanyl formate
CID 90971780
1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
CID 76564021
2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide
CID 102271467
N'-amino-2-(4-methylphenyl)sulfanylethanimidamide
CID 77111884
N-(4-methylanilino)-2-oxopropanimidoyl cyanide
CID 563292

Frequently Asked Questions

What is the IUPAC name of (1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol?
The IUPAC name of (1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol (CID 162357816) is (1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol.
What is the SMILES notation for (1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol?
The canonical SMILES for (1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol is CS.Cc1ccc(SO/N=C(C#N)/C(N)=N/O)cc1.
What is the InChIKey of (1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol?
The InChIKey is HBVBBUHXLGWFDT-KYIGKLDSSA-N. The full InChI is InChI=1S/C10H10N4O2S.CH4S/c1-7-2-4-8(5-3-7)17-16-14-9(6-11)10(12)13-15;1-2/h2-5,15H,1H3,(H2,12,13);2H,1H3/b14-9+;.
What are the key properties of (1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol?
(1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol has a molecular weight of 298.39 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol is sourced from PubChem (CID 162357816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).